MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02269803

Type: Ionized
Formula: C₁₈H₁₅N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C18H16N2O2/c1-20(2)13-9-7-12(8-10-13)17-11-15(18(21)22)14-5-3-4-6-16(14)19-17/h3-11H,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6212 kcal/mol

Physical Properties
Molecular Weight: 291.33 g/mol	logS: -4.52586	SlogP: 2.3313	Reactive groups: 0

Topological Properties
Globularity: 0.0171657	Sterimol/B1: 2.85603	Sterimol/B2: 3.23877	Sterimol/B3: 3.27054
Sterimol/B4: 6.7693	Sterimol/L: 16.5255

Surface and Volume Properties
Accessible surface: 533.896	Positive charged surface: 318.284	Negative charged surface: 205.867	Volume: 286.625
Hydrophobic surface: 433.093	Hydrophilic surface: 100.803

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02269802
NCID-ZINC01621982